可可碱水杨酸钠
- 中文名称：
- 可可碱水杨酸钠
- 中文别名：
- 可可碱水杨酸钠;
Saccharated iron oxide;
Ferric hydroxide sucrose complex;
Iron-sorbitol-citric acid complex.;
iron(2+) (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate (non-preferred name);
Iron saccharate;
P-AMINOSALICYLIC ACID SODIUM SALT;
4-AMINO-2-HYDROXYBENZOIC ACID SODIUM SALT;
Sodium Aminosalicylate;
P-Amino Salicylic Acid Sodium;
4-Aminosalicylic Acid Sodium Salt;
Tumeric oleoresin;
Turmeric, oleoresin;
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-di
- 英文名称：
- Sodium salicylate theobromine
- 英文别名：
- sodium,3,7-dimethylpurine-2,6-dione,2-hydroxybenzoate;
SODIUM SALICYLATE THEOBROMINE;
Theobromine sodium salicylate
- CAS No.：
- 8048-31-5
- 分 子 式：
-
C14H14N4O5
- 分 子 量：
- 318.28476
- 精确分子量：
- 362.06000
- PSA：
- 113.79000
- InChI：
- InChI=1/C7H8N4O2.C7H6O3.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);/q;;+1/p-13
- SDS：
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可可碱水杨酸钠 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DH2525000
- CHEMICAL NAME :
- Benzoic acid, 2-hydroxy-, monosodium salt mixed with
3,7-dihydro-3,7-dimethyl-1H-purine-2, 6-dione sodium
salt
- CAS REGISTRY NUMBER :
- 8048-31-5
- LAST UPDATED :
- 199404
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C7-H8-N4-O2.C7-H5-O3.2Na
- MOLECULAR WEIGHT :
- 363.29
- WISWESSER LINE NOTATION :
- T56 BN DN FNVMVJ B1 F1 &QR BVO &-NA-
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 600 mg/kg
- SEX/DURATION :
- female 13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
e.g., stunted fetus)
Reproductive - Specific Developmental Abnormalities - craniofacial
(including nose and tongue)
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- OFAJAE Okajimas Folia Anatomica Japonica. (Keio Univ., School of Medicine,
Dept. of Anatomy, 35 Shinano-machi, Shinjuku-ku, Tokyo 160, Japan) V.14-
1936- Volume(issue)/page/year: 46,167,1969
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 600 mg/kg
- SEX/DURATION :
- female 13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - other developmental
abnormalities
- REFERENCE :
- OFAJAE Okajimas Folia Anatomica Japonica. (Keio Univ., School of Medicine,
Dept. of Anatomy, 35 Shinano-machi, Shinjuku-ku, Tokyo 160, Japan) V.14-
1936- Volume(issue)/page/year: 46,167,1969
*** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***
NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA :
NOHS - National Occupational Hazard Survey (1974)
NOHS Hazard Code - 80544
No. of Facilities: 68 (estimated)
No. of Industries: 1
No. of Occupations: 6
No. of Employees: 2770 (estimated)
可可碱水杨酸钠 分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:2
3.氢键受体数量:6
4.可旋转化学键数量:1
5.互变异构体数量:12
6.拓扑分子极性表面积:128
7.重原子数量:24
8.表面电荷:0
9.复杂度:405
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:3